FAIRMol

NMT-TY0937

ID 1168

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: COc1nc(SC)nc(N)c1NS(=O)(=O)c1cccc(N)c1

Formula: C12H15N5O3S2 | MW: 341.41800000000006

LogP: 1.1722999999999997 | TPSA: 133.22

HBA/HBD: 8/3 | RotB: 5

InChIKey: OXSNJQJWIZEOIQ-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Aryl ether Sulfide Ether

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.309150-
DOCK_BASE_INTER_RANK-1.281840-
DOCK_BASE_INTER_RANK-1.068060-
DOCK_BASE_INTER_RANK-1.117330-
DOCK_BASE_INTER_RANK-1.075240-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK1.714119-
DOCK_FINAL_RANK0.807393-
DOCK_FINAL_RANK3.022625-
DOCK_FINAL_RANK1.857440-
DOCK_FINAL_RANK4.056745-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR831-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.674402-
DOCK_MAX_CLASH_OVERLAP0.668648-
DOCK_MAX_CLASH_OVERLAP0.659940-
DOCK_MAX_CLASH_OVERLAP0.668658-
DOCK_MAX_CLASH_OVERLAP0.668625-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.661260-
DOCK_PRE_RANK0.764792-
DOCK_PRE_RANK2.981159-
DOCK_PRE_RANK1.795887-
DOCK_PRE_RANK4.006722-
DOCK_PRIMARY_POSE_ID1728-
DOCK_PRIMARY_POSE_ID3006-
DOCK_PRIMARY_POSE_ID3711-
DOCK_PRIMARY_POSE_ID9929-
DOCK_PRIMARY_POSE_ID10576-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-25.672200-
DOCK_SCORE-26.848100-
DOCK_SCORE-22.752100-
DOCK_SCORE-20.600800-
DOCK_SCORE-23.890500-
DOCK_SCORE_INTER-28.801300-
DOCK_SCORE_INTER-28.200600-
DOCK_SCORE_INTER-23.497400-
DOCK_SCORE_INTER-24.581300-
DOCK_SCORE_INTER-23.655300-
DOCK_SCORE_INTER_KCAL-6.879075-
DOCK_SCORE_INTER_KCAL-6.735601-
DOCK_SCORE_INTER_KCAL-5.612260-
DOCK_SCORE_INTER_KCAL-5.871145-
DOCK_SCORE_INTER_KCAL-5.649974-
DOCK_SCORE_INTER_NORM-1.309150-
DOCK_SCORE_INTER_NORM-1.281840-
DOCK_SCORE_INTER_NORM-1.068060-
DOCK_SCORE_INTER_NORM-1.117330-
DOCK_SCORE_INTER_NORM-1.075240-
DOCK_SCORE_INTRA3.129100-
DOCK_SCORE_INTRA1.352430-
DOCK_SCORE_INTRA0.745327-
DOCK_SCORE_INTRA3.980470-
DOCK_SCORE_INTRA-0.235208-
DOCK_SCORE_INTRA_KCAL0.747373-
DOCK_SCORE_INTRA_KCAL0.323022-
DOCK_SCORE_INTRA_KCAL0.178018-
DOCK_SCORE_INTRA_KCAL0.950719-
DOCK_SCORE_INTRA_KCAL-0.056178-
DOCK_SCORE_INTRA_NORM0.142232-
DOCK_SCORE_INTRA_NORM0.061474-
DOCK_SCORE_INTRA_NORM0.033878-
DOCK_SCORE_INTRA_NORM0.180930-
DOCK_SCORE_INTRA_NORM-0.010691-
DOCK_SCORE_KCAL-6.131702-
DOCK_SCORE_KCAL-6.412561-
DOCK_SCORE_KCAL-5.434248-
DOCK_SCORE_KCAL-4.920419-
DOCK_SCORE_KCAL-5.706150-
DOCK_SCORE_NORM-1.166920-
DOCK_SCORE_NORM-1.220370-
DOCK_SCORE_NORM-1.034180-
DOCK_SCORE_NORM-0.936399-
DOCK_SCORE_NORM-1.085930-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_FORMULAC12H15N5O3S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_LOGP1.172300-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_MW341.418000-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_NAMENMT-TY0937-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA133.220000-
DOCK_SOURCE_TPSA133.220000-
DOCK_SOURCE_TPSA133.220000-
DOCK_SOURCE_TPSA133.220000-
DOCK_SOURCE_TPSA133.220000-
DOCK_STRAIN_DELTA36.157210-
DOCK_STRAIN_DELTA30.992825-
DOCK_STRAIN_DELTA30.381798-
DOCK_STRAIN_DELTA40.161195-
DOCK_STRAIN_DELTA34.785234-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS341.0616313400001Da
FORMULAC12H15N5O3S2-
HBA8-
HBD3-
LOGP1.1722999999999997-
MOL_WEIGHT341.41800000000006g/mol
QED_SCORE0.4191374141114547-
ROTATABLE_BONDS5-
TPSA133.22A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T05 T05 selection_import_t05 1
native pose available
 0.8073929976580216 -26.8481 10 0.59 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.7141192373107403 -25.6722 11 0.55 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.8574402923985809 -20.6008 10 0.77 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.022624792899887 -22.7521 19 0.90 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.0567451566363175 -23.8905 7 0.58 - Best pose
T05 — T05 1 poses · report selection_import_t05
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
296 0.8073929976580216 -1.28184 -26.8481 9 12 10 0.59 0.57 0.67 0.80 - no geometry warning; 8 clashes; 7 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.0 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
373 1.7141192373107403 -1.30915 -25.6722 6 14 11 0.55 0.29 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.2 Open pose
T15 — T15 1 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
443 1.8574402923985809 -1.11733 -20.6008 10 16 10 0.77 - - - - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.2 Open pose
T06 — T06 1 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
325 3.022624792899887 -1.06806 -22.7521 9 20 19 0.90 0.20 0.25 0.50 - no geometry warning; 7 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 30.4 Open pose
T16 — T16 1 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
411 4.0567451566363175 -1.07524 -23.8905 9 16 7 0.58 - - - - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 34.8 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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